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MMsINC code: MMs02875912

Type: Ionized
Formula: C₁₇H₁₀ClN₂O₄-

SMILES:

Clc1ccc(N2C(=O)/C(/NC2=O)=C/c2ccc(cc2)C(=O)[O-])cc1

InChI:

InChI=1/C17H11ClN2O4/c18-12-5-7-13(8-6-12)20-15(21)14(19-17(20)24)9-10-1-3-11(4-2-10)16(22)23/h1-9H,(H,19,24)(H,22,23)/p-1/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6198 kcal/mol

Physical Properties
Molecular Weight: 341.73 g/mol	logS: -5.16176	SlogP: 1.8008	Reactive groups: 0

Topological Properties
Globularity: 0.0385618	Sterimol/B1: 2.48722	Sterimol/B2: 2.93139	Sterimol/B3: 4.63201
Sterimol/B4: 5.15067	Sterimol/L: 19.1175

Surface and Volume Properties
Accessible surface: 549.082	Positive charged surface: 233.303	Negative charged surface: 315.779	Volume: 289.75
Hydrophobic surface: 364.156	Hydrophilic surface: 184.926

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02875911
PUBCHEM-ZINC02140467